First principles study on surface structure and stability of alloyed cementite doped with Cr

被引：21

作者：

Gao, Yang ^{[1
]}

Lv, Zhiqing ^{[1
]}

Sun, Shuhua ^{[1
,2
]}

Qu, Minggui ^{[1
]}

Shi, Zhongping ^{[1
]}

Zhang, Ronghua ^{[1
]}

Fu, Wantang ^{[1
]}

机构：

[1] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China

[2] Yanshan Univ, Coll Sci, Qinhuangdao 066004, Peoples R China

来源：

MATERIALS LETTERS | 2013年 / 100卷

基金：

高等学校博士学科点专项科研基金;

关键词：

Metals and alloys; Surfaces; Structure and stability; First principles; Bond strength; Simulation and modeling; MAGNETIC-PROPERTIES; ELECTRONIC-STRUCTURE; PHASE-STABILITY; 1ST-PRINCIPLES;

D O I：

10.1016/j.matlet.2013.02.095

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations were carried out to investigate the surface structure and stability of orthorhombic cementite (theta-Fe3C) and alloyed cementite doped with Cr (Fe2CrC), based on density-functional theory (DFT). The influence of Cr-doping on the surface stability of the cementite was analyzed and predicted. The results show that at a temperature of 0 K and under a pressure of 0 GPa, the surface stability of both Fe3C and Fe2CrC gradually decreased from (001) and (010) to (100), with each Fe2CrC surface being less stable than the corresponding Fe3C surface. Cr-doping can weaken the strength of the Fe-C bond in the cementite, and stronger surface localized Fe-C bonds may be one of the main reasons for greater surface stability. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：170 / 172

页数：3

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